CID 3011584

(3s)-3-acetamido-4-[[(1r)-1-[(1s,2r)-1-[[(1s)-1-[(2r,4r)-4-benzyloxy-2-[[(1s)-1-carbamoylbutyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-butoxy]carbonyl-3-hydroxy-3-oxo-propyl]amino]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C38H56N6O13
SMILES
CCC[C@@H](C(=O)N)NC(=O)[C@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](C)CC)OC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)OCC2=CC=CC=C2
InChI
InChI=1S/C38H56N6O13/c1-7-12-25(33(39)50)41-35(52)28-15-24(56-19-23-13-10-9-11-14-23)18-44(28)37(54)31(20(3)4)43-36(53)32(21(5)8-2)57-38(55)27(17-30(48)49)42-34(51)26(16-29(46)47)40-22(6)45/h9-11,13-14,20-21,24-28,31-32H,7-8,12,15-19H2,1-6H3,(H2,39,50)(H,40,45)(H,41,52)(H,42,51)(H,43,53)(H,46,47)(H,48,49)/t21-,24-,25+,26+,27-,28-,31+,32+/m1/s1
InChIKey
YPSMFXLRQCUAAD-UOBNSXKHSA-N
Compound name
(3S)-3-acetamido-4-[[(2R)-1-[(2S,3R)-1-[[(2S)-1-[(2R,4R)-2-[[(2S)-1-amino-1-oxopentan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]oxy-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

804.39056 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.39784 271.3
[M+Na]+ 827.37978 268.1
[M-H]- 803.38328 277.0
[M+NH4]+ 822.42438 273.3
[M+K]+ 843.35372 263.8
[M+H-H2O]+ 787.38782 248.6
[M+HCOO]- 849.38876 273.8
[M+CH3COO]- 863.40441 308.4
[M+Na-2H]- 825.36523 302.7
[M]+ 804.39001 306.1
[M]- 804.39111 306.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.